期刊
MOLECULAR PHYSICS
卷 117, 期 23-24, 页码 3941-3956出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2019.1674935
关键词
Molecular dynamics; glass transition; ionic liquids
资金
- SpanishMinisterio de Economia yCompetitividad - European Regional Development Fund [FIS2016-76359-P]
- Junta de Extremadura - European Regional Development Fund [IB16087, GR18079]
- Spanish Ministerio de Economia y Competitividad [FIS2017-87117-P]
- EU FEDER
In this paper, we present a molecular dynamics study of the glass transition for a soft-core primitive model for ionic liquids, in which cations are fully flexible chains of tangent soft spherical monomers, being the positively charged monomer at one of the ends of the chain, and anions as charged soft spheres. We have monitored transport coefficients such as the self-diffusion coefficients and the shear viscosity, as well as correlation functions such as the mean-square displacement, the selfintermediate scattering function, and probes of heterogeneous dynamics such as the van Hove distribution function and the four-points susceptibility. The analysis of these properties indicates that, for a given pressure, the glass transition shows a weak temperature dependence on the cation length, occurring first for short-chain than for long-chain ionic liquids.
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